(2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-[2-[(dimethylamino)methyl]furan-3-carbonyl]piperidin-4-yl]-N,3,3-trimethylbutanamide

C30H49N5O6 — CID 142820473

IUPAC(2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-[2-[(dimethylamino)methyl]furan-3-carbonyl]piperidin-4-yl]-N,3,3-trimethylbutanamide
SMILESCN(C)Cc1occc1C(=O)N1CCC(N(C)C(=O)[C@@H](NC(=O)C(CC2CCCC2)CN(O)C=O)C(C)(C)C)CC1
InChIInChI=1S/C30H49N5O6/c1-30(2,3)26(31-27(37)22(18-35(40)20-36)17-21-9-7-8-10-21)29(39)33(6)23-11-14-34(15-12-23)28(38)24-13-16-41-25(24)19-32(4)5/h13,16,20-23,26,40H,7-12,14-15,17-19H2,1-6H3,(H,31,37)/t22?,26-/m1/s1
InChIKeyAKMWDHMJNPQBLU-ZWAGFTRDSA-N
MW575.75 g/mol
LogP2.98
Rot. Bonds12

About (2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-[2-[(dimethylamino)methyl]furan-3-carbonyl]piperidin-4-yl]-N,3,3-trimethylbutanamide

(2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-[2-[(dimethylamino)methyl]furan-3-carbonyl]piperidin-4-yl]-N,3,3-trimethylbutanamide (PubChem CID 142820473) has the molecular formula C30H49N5O6 and a molecular weight of 575.75 g/mol. Its IUPAC name is (2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-[2-[(dimethylamino)methyl]furan-3-carbonyl]piperidin-4-yl]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-[2-[(dimethylamino)methyl]furan-3-carbonyl]piperidin-4-yl]-N,3,3-trimethylbutanamide
PubChem CID142820473
Molecular FormulaC30H49N5O6
Molecular Weight575.75 g/mol
Exact Mass575.37
IUPAC Name(2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-[2-[(dimethylamino)methyl]furan-3-carbonyl]piperidin-4-yl]-N,3,3-trimethylbutanamide
SMILESCN(C)Cc1occc1C(=O)N1CCC(N(C)C(=O)[C@@H](NC(=O)C(CC2CCCC2)CN(O)C=O)C(C)(C)C)CC1
InChIInChI=1S/C30H49N5O6/c1-30(2,3)26(31-27(37)22(18-35(40)20-36)17-21-9-7-8-10-21)29(39)33(6)23-11-14-34(15-12-23)28(38)24-13-16-41-25(24)19-32(4)5/h13,16,20-23,26,40H,7-12,14-15,17-19H2,1-6H3,(H,31,37)/t22?,26-/m1/s1
InChIKeyAKMWDHMJNPQBLU-ZWAGFTRDSA-N
XLogP2.98
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.75
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-[2-[(dimethylamino)methyl]furan-3-carbonyl]piperidin-4-yl]-N,3,3-trimethylbutanamide?
The IUPAC name of (2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-[2-[(dimethylamino)methyl]furan-3-carbonyl]piperidin-4-yl]-N,3,3-trimethylbutanamide (CID 142820473) is (2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-[2-[(dimethylamino)methyl]furan-3-carbonyl]piperidin-4-yl]-N,3,3-trimethylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-[2-[(dimethylamino)methyl]furan-3-carbonyl]piperidin-4-yl]-N,3,3-trimethylbutanamide?
The canonical SMILES for (2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-[2-[(dimethylamino)methyl]furan-3-carbonyl]piperidin-4-yl]-N,3,3-trimethylbutanamide is CN(C)Cc1occc1C(=O)N1CCC(N(C)C(=O)[C@@H](NC(=O)C(CC2CCCC2)CN(O)C=O)C(C)(C)C)CC1.
What is the InChIKey of (2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-[2-[(dimethylamino)methyl]furan-3-carbonyl]piperidin-4-yl]-N,3,3-trimethylbutanamide?
The InChIKey is AKMWDHMJNPQBLU-ZWAGFTRDSA-N. The full InChI is InChI=1S/C30H49N5O6/c1-30(2,3)26(31-27(37)22(18-35(40)20-36)17-21-9-7-8-10-21)29(39)33(6)23-11-14-34(15-12-23)28(38)24-13-16-41-25(24)19-32(4)5/h13,16,20-23,26,40H,7-12,14-15,17-19H2,1-6H3,(H,31,37)/t22?,26-/m1/s1.
What are the key properties of (2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-[2-[(dimethylamino)methyl]furan-3-carbonyl]piperidin-4-yl]-N,3,3-trimethylbutanamide?
(2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-[2-[(dimethylamino)methyl]furan-3-carbonyl]piperidin-4-yl]-N,3,3-trimethylbutanamide has a molecular weight of 575.75 g/mol, XLogP of 2.98, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-[2-[(dimethylamino)methyl]furan-3-carbonyl]piperidin-4-yl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 142820473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).